5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one

C9H8ClN3O2S — CID 106924226

IUPAC5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Cl)oc1C
InChIInChI=1S/C9H8ClN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyIJOUDTSFURYUPR-UHFFFAOYSA-N
MW257.70 g/mol
LogP2.18
Rot. Bonds2

About 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one

5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 106924226) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID106924226
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Name5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Cl)oc1C
InChIInChI=1S/C9H8ClN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14)
InChIKeyIJOUDTSFURYUPR-UHFFFAOYSA-N
XLogP2.18
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one (CID 106924226) is 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is Cc1nc(Sc2nc[nH]c(=O)c2Cl)oc1C.
What is the InChIKey of 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is IJOUDTSFURYUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c1-4-5(2)15-9(13-4)16-8-6(10)7(14)11-3-12-8/h3H,1-2H3,(H,11,12,14).
What are the key properties of 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one?
5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 257.70 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 106924226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).